The water-amorphous silica interface: electrokinetic phenomena in a complex geometry, and treatment of interactions with biomolecules
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The Ohio State University / OhioLINK
2011
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ndltd-OhioLink-oai-etd.ohiolink.edu-osu12995877832021-08-03T06:01:44Z The water-amorphous silica interface: electrokinetic phenomena in a complex geometry, and treatment of interactions with biomolecules Shin, Yun Kyung Materials Science Mechanical Engineering Physical Chemistry nozzle electrokinetics induced adverse pressure anisotropy amorphous silica water polarization <p>Advances in the construction of nanoscale biomedical devices requiresincreasingly realistic descriptions of interactions with biomolecules,and with fluid flow within micro- and nanochannels. We have madeprogress in both areas for nanostructures fabricated from amorphoussilica. Silica is a material commonly used to fabricate biomedicaldevices, and the interactions of silica with aqueous solutions andbiomolecules are of great importance in many fields. We developed atractable model for biomolecules at the water/amorphous silicainterface. This interaction model is based on one previouslydeveloped for the amorphous silica/water interface. Quantum chemicalcalculations of a series of probe molecules that mimic the commonfunctional groups found in biomolecules were performed near acharacteristic silica fragment. Our interaction model was designed tobest reproduce the quantum chemical results. Then we investigatedbinding of two tripeptides (lys-trp-lys and glu-trp-glu) at theamorphous silica/water interface using molecular dynamics simulations.The preliminary studies reveal the great variety of binding motifspossible when biomolecules interact with silica, and illustrate how apeptide with overall negative charge like glu-trp-glu might bind tosilica by hydrophilic/hydrophobic interactions on the highlyinhomogeneous silica surface.</p><p>Electroosmotic transport of electrolyte solution in a nozzle geometryinduced by an applied electric field was investigated with atomiclevel detail using non-equilibrium molecular dynamics (NEMD)simulations. Both ends of the nozzle are connected to flat channelsand the walls consist of realistically modeled amorphous silica. Theresearch is motivated by interesting issues arising fromelectrokinetic transport through the micro/nano interface such as ionconcentration polarization and achieving optimum transport ofbiomolecules, ions and fluid. We found that the concentration of bothcounterions and coions are depleted in the nozzle region andconsequently, a concentration gradient was generated in the directionof the flow. In addition, the flow pattern is not uniform along the channelunlike the uniform pore. The local back flow was observed in flatchannel connected to the nozzle due to the combined effects of inducedadverse pressure and electroosmotic flow.To understand the underlying mechanism of thisphenomena, we compared the results of non-equilibrium moleculardynamics simulations to the predictions of continuum hydrodynamics,using both exact solutions to the Stokes equation and testing thestandard lubrication approximation. In addition, the waterpolarization charge that accumulates near a wall which is not parallelto the external electric field was investigated.</p> 2011-03-21 English text The Ohio State University / OhioLINK http://rave.ohiolink.edu/etdc/view?acc_num=osu1299587783 http://rave.ohiolink.edu/etdc/view?acc_num=osu1299587783 unrestricted This thesis or dissertation is protected by copyright: all rights reserved. It may not be copied or redistributed beyond the terms of applicable copyright laws. |
| collection |
NDLTD |
| language |
English |
| sources |
NDLTD |
| topic |
Materials Science Mechanical Engineering Physical Chemistry nozzle electrokinetics induced adverse pressure anisotropy amorphous silica water polarization |
| spellingShingle |
Materials Science Mechanical Engineering Physical Chemistry nozzle electrokinetics induced adverse pressure anisotropy amorphous silica water polarization Shin, Yun Kyung The water-amorphous silica interface: electrokinetic phenomena in a complex geometry, and treatment of interactions with biomolecules |
| author |
Shin, Yun Kyung |
| author_facet |
Shin, Yun Kyung |
| author_sort |
Shin, Yun Kyung |
| title |
The water-amorphous silica interface: electrokinetic phenomena in a complex geometry, and treatment of interactions with biomolecules |
| title_short |
The water-amorphous silica interface: electrokinetic phenomena in a complex geometry, and treatment of interactions with biomolecules |
| title_full |
The water-amorphous silica interface: electrokinetic phenomena in a complex geometry, and treatment of interactions with biomolecules |
| title_fullStr |
The water-amorphous silica interface: electrokinetic phenomena in a complex geometry, and treatment of interactions with biomolecules |
| title_full_unstemmed |
The water-amorphous silica interface: electrokinetic phenomena in a complex geometry, and treatment of interactions with biomolecules |
| title_sort |
water-amorphous silica interface: electrokinetic phenomena in a complex geometry, and treatment of interactions with biomolecules |
| publisher |
The Ohio State University / OhioLINK |
| publishDate |
2011 |
| url |
http://rave.ohiolink.edu/etdc/view?acc_num=osu1299587783 |
| work_keys_str_mv |
AT shinyunkyung thewateramorphoussilicainterfaceelectrokineticphenomenainacomplexgeometryandtreatmentofinteractionswithbiomolecules AT shinyunkyung wateramorphoussilicainterfaceelectrokineticphenomenainacomplexgeometryandtreatmentofinteractionswithbiomolecules |
| _version_ |
1719429680427171840 |